2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate

C22H27NO6 — CID 42965613

IUPAC2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate
SMILESCCOc1ccc(C(=O)NCC(=O)OCCOc2cccc(C)c2)cc1OCC
InChIInChI=1S/C22H27NO6/c1-4-26-19-10-9-17(14-20(19)27-5-2)22(25)23-15-21(24)29-12-11-28-18-8-6-7-16(3)13-18/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H,23,25)
InChIKeyJURCDDOOVMSMBE-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.14
Rot. Bonds11

About 2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate

2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate (PubChem CID 42965613) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate
PubChem CID42965613
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate
SMILESCCOc1ccc(C(=O)NCC(=O)OCCOc2cccc(C)c2)cc1OCC
InChIInChI=1S/C22H27NO6/c1-4-26-19-10-9-17(14-20(19)27-5-2)22(25)23-15-21(24)29-12-11-28-18-8-6-7-16(3)13-18/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H,23,25)
InChIKeyJURCDDOOVMSMBE-UHFFFAOYSA-N
XLogP3.14
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenoxy)ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807719
2-(3-methylphenoxy)ethyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880382
2-(3-methylphenoxy)ethyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662514
3-ethoxy-4-methoxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 31916381
ethyl 2-[(3-ethoxy-4-methoxybenzoyl)amino]acetate
CID 47257630
ethyl 2-[2-(3-methylphenoxy)ethylcarbamoylamino]acetate
CID 47110276
2-(4-ethoxyphenoxy)ethyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885053
2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899388
2-(3-chlorophenoxy)ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 16526656
2-hydroxyethyl 2-[(3-methylbenzoyl)amino]acetate
CID 70795612
2-[2-ethoxy-4-[methyl-[2-(3-methylphenoxy)ethyl]carbamoyl]phenoxy]acetic acid
CID 119181815
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 39797454

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate (CID 42965613) is 2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate is CCOc1ccc(C(=O)NCC(=O)OCCOc2cccc(C)c2)cc1OCC.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate?
The InChIKey is JURCDDOOVMSMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-4-26-19-10-9-17(14-20(19)27-5-2)22(25)23-15-21(24)29-12-11-28-18-8-6-7-16(3)13-18/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H,23,25).
What are the key properties of 2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate?
2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate has a molecular weight of 401.46 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate is sourced from PubChem (CID 42965613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).